5-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-5-(pyridin-3-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase ID: 684820
• Molecular Formular: C27H30N4O3S
• Molecular Mass: 490.6171
• Monoisotopic Mass: 490.20386184
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)[C@@H]2[C@H]3C=C[C@@H](C2)C3)CC1)CCc1sccc1
• Canonical SMILES: O=C1NC(C(=O)N1CCc1cccs1)(C1CCN(CC1)C(=O)[C@H]1C[C@H]2C[C@@H]1C=C2)c1cccnc1
• InChI: InChI=1S/C27H30N4O3S/c32-24(23-16-18-5-6-19(23)15-18)30-11-7-20(8-12-30)27(21-3-1-10-28-17-21)25(33)31(26(34)29-27)13-9-22-4-2-14-35-22/h1-6,10,14,17-20,23H,7-9,11-13,15-16H2,(H,29,34)/t18-,19+,23+,27?/m1/s1
• InChIKey: OMODKVQIHYHRME-HWXFHLSOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-5-(pyridin-3-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-5-(pyridin-3-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• Synonyms: 5-{1-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-piperidinyl}-5-(3-pyridinyl)-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.813377
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5685456
• LogD (pH = 7.4): 2.6248631
• Log P: 2.6258116
• Molar Refractivity: 134.0295 cm^3
• Polarizability: 51.31298 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.26
• LOG S: -6.39
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6